#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/82/4318290.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4318290
loop_
_publ_author_name
'Ingo Richter'
'Martin Penka'
'Reinhold Tacke'
_publ_contact_author
;
        Reinhold Tacke
        Institut für Anorganische Chemie
        Universität Würzburg
        Am Hubland 
        97074 Würzburg
        Bundesrepublik Deutschland
;
_publ_contact_author_email       r.tacke@mail.uni-wuerzburg.de
_publ_contact_author_fax         '049 931 888-4609'
_publ_contact_author_phone       '049 931 888-5250'
_publ_section_title
;
 The Hexacoordinate Silicate Dianions
 mer-Tris[glycolato(2-)-O1,O2]silicate and
 fac-Tris[benzilato(2-)-O1,O2]silicate: Syntheses and Structural
 Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3950
_journal_page_last               3955
_journal_paper_doi               10.1021/ic025597t
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety
'C42 H30 O9 Si(2-); 2 * C6 H16 N(+); 1/2 * C4 H8 O2'
_chemical_formula_sum            'C56 H66 N2 O10 Si'
_chemical_formula_weight         955.20
_chemical_melting_point          436
_chemical_name_common
'Triethylammonium fac-Tris[benzilato(2-)-O1,O2]silicate-Hemi-1,4-dioxane'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.633(8)
_cell_length_b                   13.055(3)
_cell_length_c                   19.257(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.1
_cell_volume                     10116(4)
_computing_cell_refinement       'Stoe-IPDS cell'
_computing_data_collection       'Stoe-IPDS expose'
_computing_data_reduction        'Stoe-IPDS integrate'
_computing_molecular_graphics    Bruker-Shelxtl
_computing_publication_material  Bruker-Shextl
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.470
_diffrn_measured_fraction_theta_max 0.470
_diffrn_measurement_device_type  Stoe-IPDS
_diffrn_measurement_method       Phi-Scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49031
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         8532
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0576P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                6337
_reflns_number_total             8532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025597t_s2_1.cif
_cod_data_source_block           fac-8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4318290
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si 0.126341(9) 0.76806(3) 0.09211(2) 0.01955(10) Uani 1 d . . .
O1 O 0.12862(2) 0.65336(8) 0.14977(5) 0.0237(2) Uani 1 d . . .
O2 O 0.16910(2) 0.75347(7) 0.09705(5) 0.0227(2) Uani 1 d . . .
O3 O 0.13047(2) 0.84452(7) 0.17376(5) 0.0235(2) Uani 1 d . . .
O4 O 0.12589(2) 0.88269(7) 0.04809(5) 0.0206(2) Uani 1 d . . .
O5 O 0.08240(2) 0.76661(8) 0.09866(5) 0.0233(2) Uani 1 d . . .
O6 O 0.11777(2) 0.69614(7) 0.01702(5) 0.0210(2) Uani 1 d . . .
O7 O 0.15741(3) 0.50940(8) 0.16897(6) 0.0335(3) Uani 1 d . . .
O8 O 0.13194(3) 1.00540(8) 0.21269(5) 0.0290(3) Uani 1 d . . .
O9 O 0.03365(3) 0.71064(9) 0.04403(6) 0.0309(3) Uani 1 d . . .
C1 C 0.15469(4) 0.59853(11) 0.14692(8) 0.0236(3) Uani 1 d . . .
C2 C 0.18201(3) 0.65564(11) 0.11384(8) 0.0224(3) Uani 1 d . . .
C3 C 0.12865(3) 0.94225(11) 0.16415(8) 0.0219(3) Uani 1 d . . .
C4 C 0.12330(4) 0.97310(11) 0.08634(8) 0.0203(3) Uani 1 d . . .
C5 C 0.06381(4) 0.72001(11) 0.04781(8) 0.0222(3) Uani 1 d . . .
C6 C 0.08422(3) 0.67739(11) -0.00796(8) 0.0212(3) Uani 1 d . . .
C7 C 0.21421(4) 0.66393(12) 0.16660(8) 0.0253(3) Uani 1 d . . .
C8 C 0.22624(4) 0.58340(14) 0.21033(9) 0.0344(4) Uani 1 d . . .
H8 H 0.2141 0.5211 0.2094 0.041 Uiso 1 calc R . .
C9 C 0.25599(4) 0.59376(16) 0.25545(10) 0.0418(4) Uani 1 d . . .
H9 H 0.2639 0.5383 0.2851 0.050 Uiso 1 calc R . .
C10 C 0.27402(4) 0.68336(17) 0.25760(9) 0.0429(5) Uani 1 d . . .
H10 H 0.2943 0.6899 0.2884 0.051 Uiso 1 calc R . .
C11 C 0.26217(4) 0.76370(16) 0.21434(10) 0.0414(4) Uani 1 d . . .
H11 H 0.2744 0.8259 0.2155 0.050 Uiso 1 calc R . .
C12 C 0.23240(4) 0.75412(13) 0.16901(9) 0.0334(4) Uani 1 d . . .
H12 H 0.2245 0.8098 0.1396 0.040 Uiso 1 calc R . .
C13 C 0.18973(3) 0.60015(11) 0.04723(8) 0.0237(3) Uani 1 d . . .
C14 C 0.18706(4) 0.65460(13) -0.01523(9) 0.0330(4) Uani 1 d . . .
H14 H 0.1815 0.7253 -0.0157 0.040 Uiso 1 calc R . .
C15 C 0.19249(5) 0.60685(16) -0.07696(10) 0.0426(5) Uani 1 d . . .
H15 H 0.1906 0.6452 -0.1193 0.051 Uiso 1 calc R . .
C16 C 0.20066(4) 0.50396(15) -0.07757(10) 0.0412(4) Uani 1 d . . .
H16 H 0.2039 0.4711 -0.1201 0.049 Uiso 1 calc R . .
C17 C 0.20405(4) 0.44986(14) -0.01549(10) 0.0384(4) Uani 1 d . . .
H17 H 0.2101 0.3795 -0.0152 0.046 Uiso 1 calc R . .
C18 C 0.19877(4) 0.49730(12) 0.04655(9) 0.0311(4) Uani 1 d . . .
H18 H 0.2013 0.4592 0.0890 0.037 Uiso 1 calc R . .
C19 C 0.15202(4) 1.04482(11) 0.07476(7) 0.0219(3) Uani 1 d . . .
C20 C 0.18309(4) 1.00070(12) 0.07170(8) 0.0282(3) Uani 1 d . . .
H20 H 0.1857 0.9286 0.0759 0.034 Uiso 1 calc R . .
C21 C 0.21013(4) 1.06101(14) 0.06258(9) 0.0342(4) Uani 1 d . . .
H21 H 0.2311 1.0301 0.0606 0.041 Uiso 1 calc R . .
C22 C 0.20669(4) 1.16644(14) 0.05636(9) 0.0352(4) Uani 1 d . . .
H22 H 0.2253 1.2078 0.0504 0.042 Uiso 1 calc R . .
C23 C 0.17615(4) 1.21085(13) 0.05886(9) 0.0341(4) Uani 1 d . . .
H23 H 0.1737 1.2830 0.0545 0.041 Uiso 1 calc R . .
C24 C 0.14874(4) 1.15040(12) 0.06775(8) 0.0282(3) Uani 1 d . . .
H24 H 0.1277 1.1816 0.0690 0.034 Uiso 1 calc R . .
C25 C 0.08902(4) 1.02243(11) 0.06555(8) 0.0223(3) Uani 1 d . . .
C26 C 0.07438(4) 1.08801(12) 0.10934(9) 0.0301(4) Uani 1 d . . .
H26 H 0.0853 1.1020 0.1552 0.036 Uiso 1 calc R . .
C27 C 0.04381(4) 1.13317(14) 0.08633(10) 0.0376(4) Uani 1 d . . .
H27 H 0.0341 1.1780 0.1167 0.045 Uiso 1 calc R . .
C28 C 0.02738(4) 1.11376(13) 0.02012(10) 0.0375(4) Uani 1 d . . .
H28 H 0.0065 1.1449 0.0047 0.045 Uiso 1 calc R . .
C29 C 0.04172(4) 1.04847(14) -0.02334(10) 0.0376(4) Uani 1 d . . .
H29 H 0.0306 1.0344 -0.0690 0.045 Uiso 1 calc R . .
C30 C 0.07222(4) 1.00301(12) -0.00110(9) 0.0293(4) Uani 1 d . . .
H30 H 0.0817 0.9582 -0.0317 0.035 Uiso 1 calc R . .
C31 C 0.07405(4) 0.73612(11) -0.07729(8) 0.0237(3) Uani 1 d . . .
C32 C 0.09820(4) 0.78718(12) -0.10840(8) 0.0275(3) Uani 1 d . . .
H32 H 0.1209 0.7820 -0.0885 0.033 Uiso 1 calc R . .
C33 C 0.08949(5) 0.84590(13) -0.16849(9) 0.0345(4) Uani 1 d . . .
H33 H 0.1063 0.8799 -0.1895 0.041 Uiso 1 calc R . .
C34 C 0.05664(5) 0.85517(16) -0.19782(9) 0.0452(5) Uani 1 d . . .
H34 H 0.0507 0.8966 -0.2382 0.054 Uiso 1 calc R . .
C35 C 0.03274(5) 0.8037(2) -0.16788(11) 0.0586(6) Uani 1 d . . .
H35 H 0.0101 0.8086 -0.1883 0.070 Uiso 1 calc R . .
C36 C 0.04117(4) 0.74446(17) -0.10792(10) 0.0434(5) Uani 1 d . . .
H36 H 0.0243 0.7095 -0.0878 0.052 Uiso 1 calc R . .
C37 C 0.07867(4) 0.56065(11) -0.01676(8) 0.0233(3) Uani 1 d . . .
C38 C 0.04711(4) 0.51632(13) -0.02845(9) 0.0344(4) Uani 1 d . . .
H38 H 0.0279 0.5588 -0.0337 0.041 Uiso 1 calc R . .
C39 C 0.04346(5) 0.41020(14) -0.03256(10) 0.0410(4) Uani 1 d . . .
H39 H 0.0219 0.3810 -0.0405 0.049 Uiso 1 calc R . .
C40 C 0.07104(5) 0.34729(13) -0.02512(9) 0.0384(4) Uani 1 d . . .
H40 H 0.0685 0.2750 -0.0270 0.046 Uiso 1 calc R . .
C41 C 0.10236(4) 0.39062(12) -0.01488(9) 0.0336(4) Uani 1 d . . .
H41 H 0.1214 0.3478 -0.0106 0.040 Uiso 1 calc R . .
C42 C 0.10621(4) 0.49654(12) -0.01082(8) 0.0269(3) Uani 1 d . . .
H42 H 0.1279 0.5253 -0.0039 0.032 Uiso 1 calc R . .
N1 N 0.15745(3) 0.90234(10) 0.33115(7) 0.0292(3) Uani 1 d . . .
H1N H 0.1477(5) 0.9371(15) 0.2919(11) 0.041(5) Uiso 1 d . . .
C43 C 0.13458(5) 0.81471(14) 0.34188(10) 0.0421(4) Uani 1 d . . .
H43A H 0.1358 0.7628 0.3049 0.050 Uiso 1 calc R . .
H43B H 0.1422 0.7821 0.3877 0.050 Uiso 1 calc R . .
C44 C 0.09909(6) 0.84864(18) 0.33995(14) 0.0615(6) Uani 1 d . . .
H44A H 0.0971 0.8906 0.3813 0.092 Uiso 1 calc R . .
H44B H 0.0847 0.7884 0.3398 0.092 Uiso 1 calc R . .
H44C H 0.0924 0.8890 0.2974 0.092 Uiso 1 calc R . .
C45 C 0.18929(5) 0.86522(15) 0.30843(9) 0.0397(4) Uani 1 d . . .
H45A H 0.2018 0.9251 0.2946 0.048 Uiso 1 calc R . .
H45B H 0.1838 0.8213 0.2665 0.048 Uiso 1 calc R . .
C46 C 0.21137(6) 0.8054(2) 0.36408(12) 0.0704(8) Uani 1 d . . .
H46A H 0.2176 0.8491 0.4052 0.106 Uiso 1 calc R . .
H46B H 0.2314 0.7832 0.3453 0.106 Uiso 1 calc R . .
H46C H 0.1993 0.7453 0.3777 0.106 Uiso 1 calc R . .
C47 C 0.16206(5) 0.97233(13) 0.39340(9) 0.0361(4) Uani 1 d . . .
H47A H 0.1731 0.9341 0.4346 0.043 Uiso 1 calc R . .
H47B H 0.1400 0.9945 0.4039 0.043 Uiso 1 calc R . .
C48 C 0.18262(5) 1.06617(16) 0.38216(11) 0.0510(5) Uani 1 d . . .
H48A H 0.2058 1.0458 0.3810 0.076 Uiso 1 calc R . .
H48B H 0.1816 1.1147 0.4206 0.076 Uiso 1 calc R . .
H48C H 0.1738 1.0987 0.3376 0.076 Uiso 1 calc R . .
N2 N 0.09812(3) 0.43760(10) 0.20715(7) 0.0276(3) Uani 1 d . . .
H2N H 0.1177(5) 0.4714(14) 0.1954(10) 0.033(5) Uiso 1 d . . .
C49 C 0.06911(4) 0.48178(14) 0.15933(10) 0.0382(4) Uani 1 d . . .
H49A H 0.0718 0.4657 0.1102 0.046 Uiso 1 calc R . .
H49B H 0.0695 0.5572 0.1644 0.046 Uiso 1 calc R . .
C50 C 0.03563(5) 0.4426(2) 0.17336(15) 0.0676(7) Uani 1 d . . .
H50A H 0.0348 0.3680 0.1675 0.101 Uiso 1 calc R . .
H50B H 0.0181 0.4742 0.1403 0.101 Uiso 1 calc R . .
H50C H 0.0324 0.4601 0.2214 0.101 Uiso 1 calc R . .
C51 C 0.09700(5) 0.45883(14) 0.28325(9) 0.0417(4) Uani 1 d . . .
H51A H 0.1178 0.4343 0.3110 0.050 Uiso 1 calc R . .
H51B H 0.0783 0.4204 0.2987 0.050 Uiso 1 calc R . .
C52 C 0.09277(9) 0.57113(18) 0.29725(12) 0.0784(9) Uani 1 d . . .
H52A H 0.1091 0.6105 0.2753 0.118 Uiso 1 calc R . .
H52B H 0.0962 0.5834 0.3480 0.118 Uiso 1 calc R . .
H52C H 0.0703 0.5926 0.2776 0.118 Uiso 1 calc R . .
C53 C 0.10281(4) 0.32547(12) 0.19377(9) 0.0349(4) Uani 1 d . . .
H53A H 0.0996 0.3133 0.1425 0.042 Uiso 1 calc R . .
H53B H 0.0856 0.2861 0.2139 0.042 Uiso 1 calc R . .
C54 C 0.13665(5) 0.28646(14) 0.22481(11) 0.0429(4) Uani 1 d . . .
H54A H 0.1539 0.3275 0.2071 0.064 Uiso 1 calc R . .
H54B H 0.1389 0.2147 0.2115 0.064 Uiso 1 calc R . .
H54C H 0.1391 0.2919 0.2760 0.064 Uiso 1 calc R . .
O10 O 0.01608(13) 0.7206(4) 0.2672(3) 0.124(2) Uani 0.50 d PD . .
O11 O -0.00859(17) 0.9095(4) 0.2200(3) 0.128(2) Uani 0.50 d PD . .
C90 C 0.01367(12) 0.7576(4) 0.20208(19) 0.1280(15) Uani 1 d D . .
H90A H -0.0072 0.7328 0.1747 0.154 Uiso 1 calc R . .
H90B H 0.0324 0.7312 0.1794 0.154 Uiso 1 calc R . .
C91 C 0.01408(11) 0.8662(4) 0.2006(3) 0.146(2) Uani 1 d D . .
H91A H 0.0347 0.8896 0.2297 0.175 Uiso 1 calc R . .
H91B H 0.0154 0.8880 0.1518 0.175 Uiso 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Si O4 94.23(5) . . y
O6 Si O2 94.04(6) . . y
O4 Si O2 93.71(5) . . y
O6 Si O5 88.06(5) . . y
O4 Si O5 95.77(5) . . y
O2 Si O5 170.12(5) . . y
O6 Si O3 173.48(5) . . y
O4 Si O3 86.72(5) . . y
O2 Si O3 92.33(6) . . y
O5 Si O3 85.42(5) . . y
O6 Si O1 92.86(5) . . y
O4 Si O1 172.87(5) . . y
O2 Si O1 84.99(5) . . y
O5 Si O1 85.27(5) . . y
O3 Si O1 86.33(5) . . y
C1 O1 Si 113.32(10) . . ?
C2 O2 Si 116.87(9) . . ?
C3 O3 Si 114.53(9) . . ?
C4 O4 Si 118.03(9) . . ?
C5 O5 Si 115.35(10) . . ?
C6 O6 Si 117.23(9) . . ?
O7 C1 O1 122.89(14) . . ?
O7 C1 C2 124.02(13) . . ?
O1 C1 C2 113.08(12) . . ?
O2 C2 C13 110.43(12) . . ?
O2 C2 C7 110.08(12) . . ?
C13 C2 C7 109.16(12) . . ?
O2 C2 C1 105.52(12) . . ?
C13 C2 C1 110.91(12) . . ?
C7 C2 C1 110.71(12) . . ?
O8 C3 O3 123.48(13) . . ?
O8 C3 C4 123.13(13) . . ?
O3 C3 C4 113.36(12) . . ?
O4 C4 C25 110.32(11) . . ?
O4 C4 C19 108.82(12) . . ?
C25 C4 C19 112.70(12) . . ?
O4 C4 C3 106.30(11) . . ?
C25 C4 C3 111.35(12) . . ?
C19 C4 C3 107.09(11) . . ?
O9 C5 O5 124.29(15) . . ?
O9 C5 C6 123.45(13) . . ?
O5 C5 C6 112.27(12) . . ?
O6 C6 C31 109.89(12) . . ?
O6 C6 C37 109.24(11) . . ?
C31 C6 C37 112.14(12) . . ?
O6 C6 C5 106.74(11) . . ?
C31 C6 C5 108.44(11) . . ?
C37 C6 C5 110.25(12) . . ?
C12 C7 C8 118.67(14) . . ?
C12 C7 C2 118.68(13) . . ?
C8 C7 C2 122.61(14) . . ?
C7 C8 C9 120.33(17) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.84(17) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.10(15) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 120.49(17) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 120.56(16) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C18 118.33(15) . . ?
C14 C13 C2 118.65(14) . . ?
C18 C13 C2 123.01(14) . . ?
C15 C14 C13 120.66(16) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.69(17) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 119.01(17) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 120.58(17) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 120.70(16) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C24 C19 C20 118.68(14) . . ?
C24 C19 C4 123.67(13) . . ?
C20 C19 C4 117.65(13) . . ?
C21 C20 C19 120.64(15) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.24(16) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.70(15) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.33(16) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.40(15) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C30 C25 C26 118.36(14) . . ?
C30 C25 C4 118.37(14) . . ?
C26 C25 C4 123.25(13) . . ?
C27 C26 C25 120.37(16) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.89(17) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 118.94(15) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 120.78(16) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 120.65(16) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C36 C31 C32 118.36(15) . . ?
C36 C31 C6 122.16(14) . . ?
C32 C31 C6 119.39(13) . . ?
C31 C32 C33 120.64(15) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.53(17) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 119.06(16) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 120.90(18) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 120.49(18) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C42 C37 C38 118.35(14) . . ?
C42 C37 C6 118.75(13) . . ?
C38 C37 C6 122.87(14) . . ?
C39 C38 C37 120.59(16) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 120.45(16) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.31(16) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 120.57(16) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 120.71(15) . . ?
C37 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C47 N1 C45 114.39(13) . . ?
C47 N1 C43 111.36(14) . . ?
C45 N1 C43 111.57(14) . . ?
C47 N1 H1N 110.3(12) . . ?
C45 N1 H1N 102.1(12) . . ?
C43 N1 H1N 106.5(12) . . ?
C44 C43 N1 112.38(15) . . ?
C44 C43 H43A 109.1 . . ?
N1 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
N1 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C45 C46 114.18(16) . . ?
N1 C45 H45A 108.7 . . ?
C46 C45 H45A 108.7 . . ?
N1 C45 H45B 108.7 . . ?
C46 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N1 C47 C48 112.88(15) . . ?
N1 C47 H47A 109.0 . . ?
C48 C47 H47A 109.0 . . ?
N1 C47 H47B 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 N2 C53 111.69(13) . . ?
C51 N2 C49 113.54(14) . . ?
C53 N2 C49 112.04(13) . . ?
C51 N2 H2N 106.4(11) . . ?
C53 N2 H2N 106.1(11) . . ?
C49 N2 H2N 106.5(10) . . ?
N2 C49 C50 114.09(16) . . ?
N2 C49 H49A 108.7 . . ?
C50 C49 H49A 108.7 . . ?
N2 C49 H49B 108.7 . . ?
C50 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N2 C51 C52 112.04(15) . . ?
N2 C51 H51A 109.2 . . ?
C52 C51 H51A 109.2 . . ?
N2 C51 H51B 109.2 . . ?
C52 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N2 C53 C54 113.00(14) . . ?
N2 C53 H53A 109.0 . . ?
C54 C53 H53A 109.0 . . ?
N2 C53 H53B 109.0 . . ?
C54 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C90 O10 O10 66.9(4) . 2 ?
C90 O10 C90 107.3(4) . 2 ?
O10 O10 C90 55.0(3) 2 2 ?
C91 O11 O11 86.2(7) . 2 ?
C91 O11 C91 109.6(5) . 2 ?
O11 O11 C91 44.9(4) 2 2 ?
O10 C90 C91 112.4(4) . . ?
O10 C90 H90A 109.1 . . ?
C91 C90 H90A 109.1 . . ?
O10 C90 H90B 109.1 . . ?
C91 C90 H90B 109.1 . . ?
H90A C90 H90B 107.9 . . ?
O11 C91 C90 117.3(6) . . ?
O11 C91 H91A 108.0 . . ?
C90 C91 H91A 108.0 . . ?
O11 C91 H91B 108.0 . . ?
C90 C91 H91B 108.0 . . ?
H91A C91 H91B 107.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si O6 1.7187(11) . y
Si O4 1.7188(10) . y
Si O2 1.7374(11) . y
Si O5 1.8073(11) . y
Si O3 1.8502(11) . y
Si O1 1.8588(11) . y
O1 C1 1.2861(18) . ?
O2 C2 1.4014(17) . ?
O3 C3 1.2899(18) . ?
O4 C4 1.4029(17) . ?
O5 C5 1.3014(18) . ?
O6 C6 1.4025(17) . ?
O7 C1 1.2383(18) . ?
O8 C3 1.2396(18) . ?
O9 C5 1.2237(18) . ?
C1 C2 1.546(2) . ?
C2 C13 1.543(2) . ?
C2 C7 1.545(2) . ?
C3 C4 1.537(2) . ?
C4 C25 1.536(2) . ?
C4 C19 1.536(2) . ?
C5 C6 1.549(2) . ?
C6 C31 1.545(2) . ?
C6 C37 1.547(2) . ?
C7 C12 1.388(2) . ?
C7 C8 1.393(2) . ?
C8 C9 1.394(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.388(2) . ?
C13 C18 1.393(2) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.390(2) . ?
C19 C20 1.396(2) . ?
C20 C21 1.383(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.391(2) . ?
C25 C26 1.392(2) . ?
C26 C27 1.391(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.388(2) . ?
C31 C32 1.389(2) . ?
C32 C33 1.392(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.389(2) . ?
C37 C38 1.396(2) . ?
C38 C39 1.394(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
N1 C47 1.498(2) . ?
N1 C45 1.502(2) . ?
N1 C43 1.506(2) . ?
N1 H1N 0.92(2) . ?
C43 C44 1.504(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.515(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.515(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N2 C51 1.498(2) . ?
N2 C53 1.503(2) . ?
N2 C49 1.506(2) . ?
N2 H2N 0.965(19) . ?
C49 C50 1.512(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.505(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.510(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O10 C90 1.334(5) . ?
O10 O10 1.380(11) 2 ?
O10 C90 1.498(6) 2 ?
O11 C91 1.184(7) . ?
O11 O11 1.265(10) 2 ?
O11 C91 1.674(9) 2 ?
C90 C91 1.419(6) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Si O1 C1 71.71(10) . . . . ?
O4 Si O1 C1 -101.8(4) . . . . ?
O2 Si O1 C1 -22.10(10) . . . . ?
O5 Si O1 C1 159.53(10) . . . . ?
O3 Si O1 C1 -114.76(10) . . . . ?
O6 Si O2 C2 -69.60(10) . . . . ?
O4 Si O2 C2 -164.11(10) . . . . ?
O5 Si O2 C2 32.4(3) . . . . ?
O3 Si O2 C2 109.02(10) . . . . ?
O1 Si O2 C2 22.92(10) . . . . ?
O6 Si O3 C3 -93.5(5) . . . . ?
O4 Si O3 C3 5.06(10) . . . . ?
O2 Si O3 C3 98.65(10) . . . . ?
O5 Si O3 C3 -91.00(10) . . . . ?
O1 Si O3 C3 -176.53(10) . . . . ?
O6 Si O4 C4 163.84(9) . . . . ?
O2 Si O4 C4 -101.82(10) . . . . ?
O5 Si O4 C4 75.37(10) . . . . ?
O3 Si O4 C4 -9.69(10) . . . . ?
O1 Si O4 C4 -22.7(5) . . . . ?
O6 Si O5 C5 -2.30(10) . . . . ?
O4 Si O5 C5 91.75(10) . . . . ?
O2 Si O5 C5 -104.8(3) . . . . ?
O3 Si O5 C5 177.99(10) . . . . ?
O1 Si O5 C5 -95.33(10) . . . . ?
O4 Si O6 C6 -90.37(10) . . . . ?
O2 Si O6 C6 175.61(9) . . . . ?
O5 Si O6 C6 5.28(10) . . . . ?
O3 Si O6 C6 7.8(5) . . . . ?
O1 Si O6 C6 90.44(10) . . . . ?
Si O1 C1 O7 -164.08(12) . . . . ?
Si O1 C1 C2 16.31(15) . . . . ?
Si O2 C2 C13 101.43(12) . . . . ?
Si O2 C2 C7 -137.97(10) . . . . ?
Si O2 C2 C1 -18.48(14) . . . . ?
O7 C1 C2 O2 -179.34(14) . . . . ?
O1 C1 C2 O2 0.27(16) . . . . ?
O7 C1 C2 C13 61.07(18) . . . . ?
O1 C1 C2 C13 -119.32(13) . . . . ?
O7 C1 C2 C7 -60.27(19) . . . . ?
O1 C1 C2 C7 119.34(13) . . . . ?
Si O3 C3 O8 -177.61(12) . . . . ?
Si O3 C3 C4 0.18(15) . . . . ?
Si O4 C4 C25 -109.60(11) . . . . ?
Si O4 C4 C19 126.27(10) . . . . ?
Si O4 C4 C3 11.24(14) . . . . ?
O8 C3 C4 O4 171.03(13) . . . . ?
O3 C3 C4 O4 -6.76(16) . . . . ?
O8 C3 C4 C25 -68.79(18) . . . . ?
O3 C3 C4 C25 113.42(13) . . . . ?
O8 C3 C4 C19 54.83(18) . . . . ?
O3 C3 C4 C19 -122.96(13) . . . . ?
Si O5 C5 O9 179.19(12) . . . . ?
Si O5 C5 C6 -0.86(14) . . . . ?
Si O6 C6 C31 110.94(11) . . . . ?
Si O6 C6 C37 -125.65(10) . . . . ?
Si O6 C6 C5 -6.45(14) . . . . ?
O9 C5 C6 O6 -175.62(13) . . . . ?
O5 C5 C6 O6 4.43(16) . . . . ?
O9 C5 C6 C31 66.04(18) . . . . ?
O5 C5 C6 C31 -113.91(13) . . . . ?
O9 C5 C6 C37 -57.08(18) . . . . ?
O5 C5 C6 C37 122.97(13) . . . . ?
O2 C2 C7 C12 -24.5(2) . . . . ?
C13 C2 C7 C12 96.91(17) . . . . ?
C1 C2 C7 C12 -140.73(15) . . . . ?
O2 C2 C7 C8 157.57(15) . . . . ?
C13 C2 C7 C8 -81.07(19) . . . . ?
C1 C2 C7 C8 41.3(2) . . . . ?
C12 C7 C8 C9 0.0(3) . . . . ?
C2 C7 C8 C9 177.96(16) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C8 C7 C12 C11 0.1(3) . . . . ?
C2 C7 C12 C11 -177.98(16) . . . . ?
C10 C11 C12 C7 0.0(3) . . . . ?
O2 C2 C13 C14 7.42(18) . . . . ?
C7 C2 C13 C14 -113.73(15) . . . . ?
C1 C2 C13 C14 124.03(14) . . . . ?
O2 C2 C13 C18 -171.52(13) . . . . ?
C7 C2 C13 C18 67.33(17) . . . . ?
C1 C2 C13 C18 -54.92(18) . . . . ?
C18 C13 C14 C15 1.5(2) . . . . ?
C2 C13 C14 C15 -177.46(15) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 -1.4(3) . . . . ?
C15 C16 C17 C18 1.2(3) . . . . ?
C16 C17 C18 C13 0.4(3) . . . . ?
C14 C13 C18 C17 -1.8(2) . . . . ?
C2 C13 C18 C17 177.18(14) . . . . ?
O4 C4 C19 C24 141.64(14) . . . . ?
C25 C4 C19 C24 18.9(2) . . . . ?
C3 C4 C19 C24 -103.84(16) . . . . ?
O4 C4 C19 C20 -38.84(17) . . . . ?
C25 C4 C19 C20 -161.54(13) . . . . ?
C3 C4 C19 C20 75.68(16) . . . . ?
C24 C19 C20 C21 0.6(2) . . . . ?
C4 C19 C20 C21 -178.91(14) . . . . ?
C19 C20 C21 C22 0.0(2) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C20 C19 C24 C23 -0.9(2) . . . . ?
C4 C19 C24 C23 178.60(14) . . . . ?
C22 C23 C24 C19 0.5(2) . . . . ?
O4 C4 C25 C30 -26.27(19) . . . . ?
C19 C4 C25 C30 95.59(16) . . . . ?
C3 C4 C25 C30 -144.04(14) . . . . ?
O4 C4 C25 C26 155.69(14) . . . . ?
C19 C4 C25 C26 -82.45(18) . . . . ?
C3 C4 C25 C26 37.91(19) . . . . ?
C30 C25 C26 C27 -0.4(2) . . . . ?
C4 C25 C26 C27 177.60(15) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C27 C28 C29 C30 -0.1(3) . . . . ?
C28 C29 C30 C25 -0.1(3) . . . . ?
C26 C25 C30 C29 0.4(2) . . . . ?
C4 C25 C30 C29 -177.79(15) . . . . ?
O6 C6 C31 C36 -169.77(15) . . . . ?
C37 C6 C31 C36 68.5(2) . . . . ?
C5 C6 C31 C36 -53.45(19) . . . . ?
O6 C6 C31 C32 6.65(19) . . . . ?
C37 C6 C31 C32 -115.05(15) . . . . ?
C5 C6 C31 C32 122.98(14) . . . . ?
C36 C31 C32 C33 0.5(2) . . . . ?
C6 C31 C32 C33 -176.01(14) . . . . ?
C31 C32 C33 C34 0.6(2) . . . . ?
C32 C33 C34 C35 -1.5(3) . . . . ?
C33 C34 C35 C36 1.3(3) . . . . ?
C32 C31 C36 C35 -0.8(3) . . . . ?
C6 C31 C36 C35 175.68(19) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
O6 C6 C37 C42 -10.06(19) . . . . ?
C31 C6 C37 C42 112.02(15) . . . . ?
C5 C6 C37 C42 -127.05(14) . . . . ?
O6 C6 C37 C38 168.04(14) . . . . ?
C31 C6 C37 C38 -69.89(19) . . . . ?
C5 C6 C37 C38 51.05(19) . . . . ?
C42 C37 C38 C39 1.3(3) . . . . ?
C6 C37 C38 C39 -176.80(16) . . . . ?
C37 C38 C39 C40 0.0(3) . . . . ?
C38 C39 C40 C41 -1.2(3) . . . . ?
C39 C40 C41 C42 1.1(3) . . . . ?
C38 C37 C42 C41 -1.4(2) . . . . ?
C6 C37 C42 C41 176.78(14) . . . . ?
C40 C41 C42 C37 0.2(3) . . . . ?
C47 N1 C43 C44 70.6(2) . . . . ?
C45 N1 C43 C44 -160.23(16) . . . . ?
C47 N1 C45 C46 59.9(2) . . . . ?
C43 N1 C45 C46 -67.6(2) . . . . ?
C45 N1 C47 C48 57.13(19) . . . . ?
C43 N1 C47 C48 -175.23(15) . . . . ?
C51 N2 C49 C50 -59.4(2) . . . . ?
C53 N2 C49 C50 68.2(2) . . . . ?
C53 N2 C51 C52 179.23(19) . . . . ?
C49 N2 C51 C52 -52.9(2) . . . . ?
C51 N2 C53 C54 -68.1(2) . . . . ?
C49 N2 C53 C54 163.27(15) . . . . ?
O10 O10 C90 C91 100.3(4) 2 . . . ?
C90 O10 C90 C91 62.0(5) 2 . . . ?
O11 O11 C91 C90 91.2(5) 2 . . . ?
C91 O11 C91 C90 52.2(7) 2 . . . ?
O10 C90 C91 O11 -65.6(7) . . . . ?
